ABSTRACT
The outbreak of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)-caused pneumonia (Coronavirus disease -19, COVID-19), has resulted in a global health emergency. However, there is no vaccine or effective antiviral treatment against the newly emerged coronavirus and identifying the available therapeutics as soon as possible is critical for the response to the spread of SARS-CoV-2. Shufeng Jiedu Capsule (SFJDC), a well-known prescription of Traditional Chinese Medicine (TCM) in China, has been widely used in treating upper respiratory tract infections and acute lung injury, owing to its immunomodulatory and anti-inflammatory effects. Despite the definite evidence of effective use of SFJDC in the diagnosis and treatment of pneumonia caused by SARS-CoV-2, the underlying action mechanism remains unknown. Currently, a systematic study integrated with absorption, distribution, metabolism and excretion (ADME) evaluation, target prediction, network construction and functional bioinformatics analyses is proposed to illustrate the potential immune and anti-inflammatory mechanisms of SFJDC against SARS-CoV-2. Additionally, to further validate the reliability of the interactions and binding affinities between drugs and targets, docking, Molecular dynamics Simulations (MD) simulations and Molecular Mechanics/Poisson-Boltzmann Surface Area approach (MM-PBSA) calculations were carried out. The results demonstrate that SFJDC regulates the immunomodulatory and anti-inflammatory related targets on multiple pathways through its active ingredients, showing the potential anti-novel coronavirus effect. Overall, the work can provide a better understanding of the therapeutic mechanism of SFJDC for treating SARS-CoV-2 pneumonia from multi-scale perspectives, and may also offer a valuable clue for developing novel pharmaceutical strategies to control the current coronavirus.